Compound Detail
CHEMBL124699
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Basic Information
| ChEMBL ID | CHEMBL124699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRYUMPMURJHKNE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
1.86
ALogP
3
HBA
2
HBD
63.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor type 1B CHEMBL1946 | Ki | 9.3 | 8.88 | 0.5 | 2 |
| Melatonin receptor type 1A CHEMBL1945 | Ki | 9.05 | 7.865 | 0.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor type 1B | Ki | = | 0.5 | nM | 9.3 | Binding affinity to human MT2 receptor expressed in COS-7 cells assessed as inhi... | 37866336 |
| Melatonin receptor type 1A | Ki | = | 0.9 | nM | 9.05 | Binding affinity to human MT1 receptor expressed in COS-7 cells assessed as inhi... | 37866336 |
| Melatonin receptor type 1B | Ki | = | 3.5 | nM | 8.46 | Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expres... | 24228714 |
| Melatonin receptor type 1A | Ki | = | 207.0 | nM | 6.68 | Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expres... | 24228714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748358 | 10.1021/jm9810093 | Melatonin receptor | 1 |
| 24228714 | 10.1021/jm401343c | Melatonin receptor type 1A | 1 |
| 24228714 | 10.1021/jm401343c | Melatonin receptor type 1B | 1 |
| 24228714 | 10.1021/jm401343c | Unchecked | 1 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Melatonin receptor type 1A | 1 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Melatonin receptor type 1B | 1 |
| 37866336 | 10.1016/j.ejmech.2023.115888 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine